N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 832802
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C16H17N5O4/c1-10-4-5-12(7-17-10)23-9-13-6-14(20-25-13)16(22)21(3)8-15-19-18-11(2)24-15/h4-7H,8-9H2,1-3H3
• InChIKey: MUCOVMAOCYQCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.88443357
• LogD (pH = 7.4): -0.6791582
• Log P: -0.6757213
• 摩尔折射率: 88.6936 cm^3
• 极化性: 32.436146 Å^3
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.12
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6